56593025
  -OEChem-04262415582D

 32 34  0     0  0  0  0  0  0999 V2000
    2.0000    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    3.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    3.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    4.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    4.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    4.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    2.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    2.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -0.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -2.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -2.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -3.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgAIAAAADAjBHgQ9gJMAAACqAzRnUACSBAQgkgAemCA4dJiIYKKAkRGEIABgjgKIyAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-phenyltriazol-2-yl)-pyrrolidin-1-yl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-phenyl-2-triazolyl)-(1-pyrrolidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
(4-phenyltriazol-2-yl)-pyrrolidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-phenyl-1,2,3-triazol-2-yl)-pyrrolidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-phenyltriazol-2-yl)-pyrrolidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N4O/c18-13(16-8-4-5-9-16)17-14-10-12(15-17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
LTXNZDVTGLVMNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
242.11676108

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
242.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C(=O)N2N=CC(=N2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C(=O)N2N=CC(=N2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.11676108

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
3  4  8
3  5  8
4  11  8
5  13  8

$$$$